5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid

C13H16O5 — CID 13170436

IUPAC5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
SMILESCOc1c(CCCCC(=O)O)ccc2c1OCO2
InChIInChI=1S/C13H16O5/c1-16-12-9(4-2-3-5-11(14)15)6-7-10-13(12)18-8-17-10/h6-7H,2-5,8H2,1H3,(H,14,15)
InChIKeyNKOWRZSGJKQRST-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.22
Rot. Bonds6

About 5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid

5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid (PubChem CID 13170436) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
PubChem CID13170436
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
SMILESCOc1c(CCCCC(=O)O)ccc2c1OCO2
InChIInChI=1S/C13H16O5/c1-16-12-9(4-2-3-5-11(14)15)6-7-10-13(12)18-8-17-10/h6-7H,2-5,8H2,1H3,(H,14,15)
InChIKeyNKOWRZSGJKQRST-UHFFFAOYSA-N
XLogP2.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 84700626
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
CID 84714862
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
CID 117383557
N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 23258105
1-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117317889
4-(6-hydroxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117321368
4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117379157
1-(4-methoxy-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
CID 117319983

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid?
The IUPAC name of 5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid (CID 13170436) is 5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid.
What is the SMILES notation for 5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid?
The canonical SMILES for 5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid is COc1c(CCCCC(=O)O)ccc2c1OCO2.
What is the InChIKey of 5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid?
The InChIKey is NKOWRZSGJKQRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-12-9(4-2-3-5-11(14)15)6-7-10-13(12)18-8-17-10/h6-7H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid?
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid is sourced from PubChem (CID 13170436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).